High throughput sequencing based direct detection of SARS-CoV-2 fragments in wastewater of Pune, West India.

Given a large number of SARS-CoV-2 infected individuals, clinical detection has proved challenging. The wastewater-based epidemiological paradigm would cover the clinically escaped asymptomatic individuals owing to the faecal shedding of the virus. We hypothesised using wastewater as a valuable resource for analysing SARS-CoV-2 mutations circulating in the wastewater of Pune region (Maharashtra; India), one of the most affected during the covid-19 pandemic. We conducted study in open wastewater drains from December 2020-March 2021 to assess the presence of SARS-CoV-2 nucleic acid and further detect mutations using ARTIC protocol of MinION sequencing. The analysis revealed 108 mutations across six samples categorised into 39 types of mutations. We report the occurrence of mutations associated with Delta variant lineage in March-2021 samples, simultaneously also reported as a Variant of Concern (VoC) responsible for the rapid increase in infections. The study also revealed four mutations; S:N801, S:C480R, NSP14:C279F and NSP3:L550del not currently reported from wastewater or clinical data in India but reported worldwide. Further, a novel mutation NSP13:G206F mapping to NSP13 region was observed from wastewater. Notably, S:P1140del mutation was detected in December 2020 samples while it was reported in February 2021 from clinical data, indicating the instrumentality of wastewater data in early detection. This is the first study in India to demonstrate utility of sequencing in wastewater-based epidemiology to identify mutations associated with SARS-CoV-2 virus fragments from wastewater as an early warning indicator system.

On the use of electronegativity and electron affinity based pseudo-molecular field descriptors in developing correlations for quantitative structure-activity relationship modeling of drug activities.

For quantitative structure-activity relationship (QSAR) modeling in ligand-based drug discovery programs, pseudo-molecular field (PMF) descriptors using intrinsic atomic properties, namely, electronegativity and electron affinity are studied. In combination with partial least squares analysis and Procrustes transformation, these PMF descriptors were employed successfully to develop correlations that predict the activities of target protein inhibitors involved in various diseases (cancer, neurodegenerative disorders, HIV, and malaria). The results show that the present QSAR approach is competitive to existing QSAR models. In order to demonstrate the use of this algorithm, we present results of screening naturally occurring molecules with unknown bioactivities. The pIC50 predictions can screen molecules that have desirable activity before assessment by docking studies.

Improved photocatalytic efficiency of TiO2 by doping with tungsten and synthesizing in ionic liquid: precise kinetics-mechanism and effect of oxidizing agents.

The degradation of nitroaromatics/toxic energetic compounds contaminated water is a major cause of concern. W-doped TiO2 nanoparticles (NPs) were synthesized in ionic liquid, ethyl methyl imidazolium dicyanamide (EMIM-DCA) by a solvothermal method. The developed NPs were sintered at 500 °C and characterized by UV-Vis-DRS, FT-IR, FE-SEM, XRD, XPS, and BET techniques. The 30-40-nm-sized NPs were subjected to photocatalytic degradation of the toxic energetic compound, tetryl (2,4,6-trinitrophenylmethylnitramine) under UV-Vis light. Various operating parameters such as the effect of concentration of catalyst, pH of feed phase, oxidizing agents, and recycling of catalyst were studied in detail. For the first time, the degradation-mechanism pathway and kinetics of tetryl were evaluated. The degradation products were precisely analyzed by using HPLC, GC-MS, and TOC techniques. The USEPA has prescribed a drinking water limit of 0.02 mg L-1, and it was found that 0.5 g of 4% W-TiO2 could totally degrade tetryl (50 mg L-1) within 8 h. The kinetic rate constant of 4% W-TiO2 was 0.356 h-1, whereas pure TiO2 showed 0.207 h-1.

Fluoride release and fluoride-recharging ability of three different sealants.

BACKGROUND: We aimed to determine the fluoride release and fluoride-recharging ability of a sealant containing surface pre-reacted glass (S-PRG) ionomer filler particles (BeautiSealant) with a fluoride-releasing resin sealant (Helioseal F), and a glass-ionomer sealant (Fuji VII). METHODOLOGY: Forty-eight disc-shaped specimens of each material were immersed in deionized water to determine the fluoride release utilizing a fluoride ion-selective electrode. After 21 days, 8 specimens were soaked in 0.22% Sodium Fluoride solution for 2 min; 8 specimens were coated with 1.23% Acidulated Phosphate Fluoride (APF) gel for 4 min, and the fluoride-recharging ability was evaluated for 40 days. Data were analyzed using one way-ANOVA and Bonferroni post hoc tests. RESULTS: Total fluoride release over the 21-day period was: Fuji VII > BeautiSealant > Helioseal F, (P = 0.000). After refluoridation of the specimens with 0.22% Sodium Fluoride solution, the cumulative fluoride release during the 40-day period for each material was: BeautiSealant > Fuji VII > Helioseal (P = 0.000). After exposure to 1.23% APF gel, the cumulative fluoride release during the 40-day period for each material was: BeautiSealant > Fuji VII > Helioseal F (P = 0.000). CONCLUSION: Glass ionomer-based sealants (Fuji VII) exhibited higher initial fluoride release whilst the surface pre-reacted glass-ionomer filler containing sealant (BeautiSealant) demonstrated superior fluoride recharging properties.

Screening of zero valent mono/bimetallic catalysts and recommendation of Raney Ni (without reducing agent) for dechlorination of 4-chlorophenol.

Chlorophenol (CP) is considered as environmentally hazardous material due to its acute toxicity, persistent nature and strong bioaccumulation. The dechlorination of 4-CP was investigated by using various catalysts such as bimetallic (Fe0/Cu0, Al0/Fe0), Pd/C, Raney Ni and Fe0 at room temperature. Among the catalysts studied, Raney Ni proved to be very economical and efficient catalyst that worked without the use of an external reducing agent. The dechlorination of 4-CP by Raney Ni was therefore further explored. Complete dechlorination of 4-CP (30 mg L-1) was achieved in 6 h at an optimum Raney Ni catalyst loading of 3 g L-1. The effect of triethylamine (TEA) and tripropylamine (TPA) was also investigated and it was observed that 100% dechlorination is possible in presence of 45 mg L-1 of TEA. The kinetics of dechlorination of 4-CP was investigated and found to be first order with a rate constant of 0.017 min-1 at 50 οC, and it enhances to 0.109 min-1 with addition of TEA. In the absence of a reducing agent, acidic to neutral pH favors dechlorination of 4-CP. The final product of dechlorination was estimated to be phenol by performing HPLC, LCMS and NMR analysis. Based on the results, a probable dechlorination mechanism of 4-CP is also proposed. It can be concluded that the catalytic hydrodechlorination is an effective and economical technique for dechlorination of 4-CP and it has a potential for the dechlorination of other toxic derivatives of chlorinated aromatics.

Efficacy of zero-valent copper (Cu(0)) nanoparticles and reducing agents for dechlorination of mono chloroaromatics.

The zero-valent copper (Cu(0)) nanoparticles were prepared by chemical reduction method. The morphology of nanoparticles was investigated by using X ray diffraction, scanning electron microscopy-energy dispersive X ray, UV-visible spectrophotometer and Brunauer-Emmett-Teller surface area analyser. The Cu(0) nanoparticles along with reducing agents, NaBH4/5% acidified alcohol were used for the dechlorination of chloroaromatics at room temperature. Chlorobenzene (Cl-B), chlorotoluene (Cl-T), chloropyridine (Cl-Py) and chlorobiphenyl (Cl-BPh) were selected as the contaminants. The effect of various operating parameters such as pH, concentration of the catalyst and reducing agent (NaBH4), and recycling of the catalyst on dechlorination were studied. Nearly complete dechlorination of all the chloroaromatics were achieved in the presence of Cu(0) nanoparticles (2.5 g L(-1)) and NaBH4 (1.0 g L(-1)) within 12 h. On the contrary, approximately 70% of dechlorination was observed in the presence of 5% acidified alcohol at similar experimental conditions. The dechlorination mechanism highlighted the importance of Cu(0) nanoparticles as a surface mediator. The kinetics of the dechlorination of chloroaromatics was investigated and compared with chloroaliphatics. The dechlorination rate differed from 0.23 h(-1) (Cl-B) to 0.15 h(-1) (Cl-BPh) in the presence of Cu(0) nanoparticles and NaBH4. The effectiveness of Cu(0) nanoparticles with NaBH4 (1 g L(-1)) and 5% acidified alcohol as electron donors were studied by oxidation-reduction potential and observed to be -1016 mV and -670 mV, respectively. Final products of the dechlorination were benzene, toluene, pyridine and biphenyl, as identified by gas chromatograph mass spectrometer and nuclear magnetic resonance spectroscopy.

I2-mediated regioselective C-3 azidation of indoles.

An unprecedented synthesis of novel 3-azido indoles has been developed using I2 and NaN3 in high yields and excellent regioselectivity. The reaction proceeds under metal-free conditions at room temperature. Essentially, an umpolung in reactivity at the C-3 position of indole has been achieved by the activation of indoles with I2.

Adsorption of phenol and o-chlorophenol by mesoporous MCM-41.

Water pollution by toxic organic compounds is of concern and the demand for effective adsorbents for the removal of toxic compounds is increasing. Present work deals with the adsorption of phenol (PhOH) and o-chlorophenol (o-CP) on mesoporous MCM-41 material. The effect of surfactant template in MCM-41 on the removal of PhOH and o-CP was investigated. The comparison of adsorption of PhOH and o-CP on uncalcined MCM-41 (noted as MCM-41) and calcined MCM-41 (noted as C-MCM-41) was investigated. It was found that MCM-41 shows significant adsorption for PhOH and o-CP as compared to C-MCM-41, this may be because of the hydrophobicity created by surfactant template in the MCM-41. Batch adsorption studies were carried out to study the effect of various parameters like adsorbent dose, pH, initial concentration and the presence of co-existing ions. It was found that adsorption of PhOH and o-CP depends upon the solution pH as well as co-existing ions present in the aqueous solution. The equilibrium adsorption data for PhOH and o-CP was analyzed by using Freundlich adsorption isotherm model. From the sorption studies it was observed that the uptake of o-CP was higher than PhOH.

Heterogeneous photocatalytic degradation of p-toluenesulfonic acid using concentrated solar radiation in slurry photoreactor.

In this work, the photocatalytic degradation (PCD) of p-toluenesulfonic acid (p-TSA) in batch reactor using concentrated solar radiation was investigated. The effect of the various operating parameters such as initial concentration of substrate, catalyst loading, solution pH and types of ions on photocatalytic degradation has been studied in a batch reactor to derive the optimum conditions. The rate of photocatalytic degradation was found to be maximum at the self pH (pH 3.34) of p-TSA. It was also observed that in the presence of anions and cations, the rate of PCD decreases drastically. The kinetics of photocatalytic degradation of p-TSA was studied. The PCD of p-TSA was also carried at these optimized conditions in a bench scale slurry bubble column reactor using concentrated solar radiation.